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cs.LG2026
Towards Reasonable Molecular Structure Elucidation from Infrared Spectroscopy with Chemical Feedback
Yusen Tan, Hongyu Zhan, Hai-tao Yu +3
Infrared (IR) spectra provide characteristic signals of molecular structure, which are often interpreted by experts via functional-group identification or library matching, making…
cs.LG2026
Refold: Refining Protein Inverse Folding with Efficient Structural Matching and Fusion
Yiran Zhu, Changxi Chi, Hongxin Xiang +3
Protein inverse folding aims to design an amino acid sequence that will fold into a given backbone structure, serving as a central task in protein design. Two main paradigms have b…
cs.LG2024★ 1 cited
FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational Learning
Sizhe Liu, Jun Xia, Lecheng Zhang +8
Molecular relational learning (MRL) is crucial for understanding the interaction behaviors between molecular pairs, a critical aspect of drug discovery and development. However, th…